SCHEMBL4662679

SCHEMBL4662679

COc1nc(C(F)(F)F)c(Br)c(C=O)c1Br

nearest known ligand 0.32

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ ERN1 O75460 1/20 0.32
▸ ENPP3 O14638 1/20 0.31
▸ ENPP1 P22413 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6257568 0.72 TSHR (0.34) ENPP3ENPP1ALDH1A1
SCHEMBL4660178 0.70 CA2 (0.42) ENPP3ENPP1ALDH1A1
SCHEMBL3381618 0.68 NFE2L2 (0.34) ERN1
SCHEMBL4661304 0.65 ULK1 (0.36) ENPP3ENPP1ALDH1A1
SCHEMBL14507097 0.64 CYP2C19 (0.38) ALDH1A1
SCHEMBL6333897 0.63 MEN1 (0.40) —
SCHEMBL28725659 0.63 KDM4E (0.31) —
SCHEMBL25342803 0.63 ERN1 (0.41) ERN1ALDH1A1
SCHEMBL11230739 0.63 ERN1 (0.38) ERN1ALDH1A1
SCHEMBL5318526 0.63 ALDH1A1 (0.39) ERN1ALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1606280-A4 TETRAHYDROPYRANYL CYCLOPENTYL HETEROCYLIC AMIDE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO INC (US) 2008-12-24 — — EP disclosed
EP-1592689-A4 3-AMINO-4-PHENYLBUTANOIC ACID DERIVATIVES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO INC (US) 2008-12-24 — — EP disclosed
US-7393844-B2 Tetrahydropyranyl cyclopentyl heterocyclic amide modulators of chemokine receptor activity MERCK & CO., INC. (US) 2008-07-01 — — US disclosed
US-7388019-B2 3-amino-4-phenylbutanoic acid derivatives as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK & CO., INC. (US) 2008-06-17 — — US disclosed
US-20060178363-A1 Tetrahydropyranyl cyclopentyl heterocyclic amide modulators of chemokine receptor activity MERCK SHARP & DOHME CORP. 2006-08-10 — — US disclosed
US-20060074087-A1 3-Amino-4-phenylbutanoic acid derivatives as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME LLC 2006-04-06 — — US disclosed
EP-1606280-A2 TETRAHYDROPYRANYL CYCLOPENTYL HETEROCYLIC AMIDE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Merck & Co. Inc. (US) 2005-12-21 — — EP disclosed
EP-1592689-A2 3-AMINO-4-PHENYLBUTANOIC ACID DERIVATIVES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES Merck & Co., Inc. (US) 2005-11-09 — — EP disclosed
WO-2004082616-A2 TETRAHYDROPYRANYL CYCLOPENTYL HETEROCYLIC AMIDE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO. INC. (US) 2004-09-30 — — WO disclosed
WO-2004069162-A2 3-AMINO-4-PHENYLBUTANOIC ACID DERIVATIVES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO., INC. (US) 2004-08-19 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20060074087-A1 3-Amino-4-phenylbutanoic acid derivatives as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes DPP4, DPP3, DPP7 ERN1 3489/4885ENPP3 251/4885ENPP1 698/4885
US-20060178363-A1 Tetrahydropyranyl cyclopentyl heterocyclic amide modulators of chemokine receptor activity CCR1, CCR2, CCR5 ERN1 3741/4885ENPP3 4018/4885ENPP1 4145/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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